Struct Residue 

pub struct Residue {
    pub name: String,
    pub seq_num: i32,
    pub i_code: Option<char>,
    pub atoms: Vec<Atom>,
}

A residue (amino acid or nucleotide) in a chain.

Fields

name: String

Three-letter residue name (e.g. “ALA”, “GLY”).

seq_num: i32

Sequence number from the PDB file.

i_code: Option<char>

Insertion code.

atoms: Vec<Atom>

Atoms belonging to this residue.

Implementations

impl Residue

pub fn get_atom(&self, name: &str) -> Option<&Atom>

Get an atom by name, returning the first match.

pub fn get_alpha_carbon(&self) -> Option<&Atom>

Get the alpha carbon atom.

pub fn backbone_atoms(&self) -> Vec<&Atom>

Return all backbone atoms (N, CA, C, O).

pub fn center_of_mass(&self) -> Point3D

Geometric center of mass (unweighted) of all atoms.

Trait Implementations

impl Annotated for Residue

fn name(&self) -> &str

A human-readable name or identifier.

fn description(&self) -> Option<&str>

An optional description.

impl Clone for Residue

fn clone(&self) -> Residue

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for Residue

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.